9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate

C42H42NOP — CID 174867049

IUPAC9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate
SMILESCCCCCC1c2ccccc2-c2ccccc21.O.c1ccc(Pc2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H20.C12H9N.C12H11P.H2O/c1-2-3-4-9-14-15-10-5-7-12-17(15)18-13-8-6-11-16(14)18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-8,10-14H,2-4,9H2,1H3;1-8,13H;1-10,13H;1H2
InChIKeyCVUNPXLIUCRBCA-UHFFFAOYSA-N
MW607.78 g/mol
LogP10.19
Rot. Bonds6

About 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate

9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate (PubChem CID 174867049) has the molecular formula C42H42NOP and a molecular weight of 607.78 g/mol. Its IUPAC name is 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate.

Molecular Properties

Compound Name9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate
PubChem CID174867049
Molecular FormulaC42H42NOP
Molecular Weight607.78 g/mol
Exact Mass607.30
IUPAC Name9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate
SMILESCCCCCC1c2ccccc2-c2ccccc21.O.c1ccc(Pc2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H20.C12H9N.C12H11P.H2O/c1-2-3-4-9-14-15-10-5-7-12-17(15)18-13-8-6-11-16(14)18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-8,10-14H,2-4,9H2,1H3;1-8,13H;1-10,13H;1H2
InChIKeyCVUNPXLIUCRBCA-UHFFFAOYSA-N
XLogP10.19
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate?
The IUPAC name of 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate (CID 174867049) is 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate.
What is the SMILES notation for 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate?
The canonical SMILES for 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate is CCCCCC1c2ccccc2-c2ccccc21.O.c1ccc(Pc2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate?
The InChIKey is CVUNPXLIUCRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20.C12H9N.C12H11P.H2O/c1-2-3-4-9-14-15-10-5-7-12-17(15)18-13-8-6-11-16(14)18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-8,10-14H,2-4,9H2,1H3;1-8,13H;1-10,13H;1H2.
What are the key properties of 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate?
9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate has a molecular weight of 607.78 g/mol, XLogP of 10.19, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;diphenylphosphane;9-pentyl-9H-fluorene;hydrate is sourced from PubChem (CID 174867049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).